[ase-users] db module of ase

[Punit Kumar]

Dear ase-users

Recently I have started using the *'db'* module of ase to create a database
for my work. But since it is the first time when I am using this module I
have some queries regarding that. After creating a database I have observed
that the number of columns in the database is limited. These columns are
----------------------------------------------------------------------------------------------------------------------------------
*id   age   user   formula   calculator   energy   fmax   pbc   volume
 charge   mass   magmom*
*----------------------------------------------------------------------------------------------------------------------------------*

But I want to add more columns in the database (such as pw_cutoff, kpts,
etc) to make my database more informative and robust. Unfortunately, I
didn't find any tutorial in the documentation of the *'db'* module (
https://wiki.fysik.dtu.dk/ase/ase/db/db.html#module-ase.db) which talks
about adding (or removing) extra column from the database. Can anyone have
some idea of how to do that?  Your efforts are highly appreciated.

I've created my database using the following piece of code

*from ase.db import connect*
*from ase.io <http://ase.io> import read*

*slab = read('file.gpw')*
*db = connect('pure_slab.db') *
*db.write(slab)*

With regards
Punit
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